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	hartrees
Energy at 0K	-195.269053
Energy at 298.15K
HF Energy	-195.269053
Nuclear repulsion energy	179.964395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3133	2995	0.00
2	A₁'	3067	2932	0.00
3	A₁'	1564	1495	0.00
4	A₁'	1145	1095	0.00
5	A₁'	919	879	0.00
6	A₁"	1011	967	0.00
7	A₂'	3124	2987	0.00
8	A₂'	970	928	0.00
9	A₂"	3127	2989	121.03
10	A₂"	1269	1213	39.84
11	A₂"	867	829	5.50
12	E'	3129	2992	65.85
12	E'	3129	2992	65.93
13	E'	3061	2927	83.61
13	E'	3061	2927	83.82
14	E'	1509	1443	0.87
14	E'	1509	1443	0.87
15	E'	1274	1218	2.33
15	E'	1274	1218	2.33
16	E'	1125	1075	0.34
16	E'	1125	1075	0.34
17	E'	914	874	0.64
17	E'	914	874	0.64
18	E'	549	525	0.25
18	E'	549	525	0.25
19	E"	1225	1171	0.00
19	E"	1225	1171	0.00
20	E"	1157	1106	0.00
20	E"	1157	1106	0.00
21	E"	1038	993	0.00
21	E"	1038	992	0.00
22	E"	801	765	0.00
22	E"	801	765	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.234	0.000
C3	1.069	-0.617	0.000
C4	-1.069	-0.617	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.024
H7	0.000	0.000	-2.024
H8	0.902	1.847	0.000
H9	-0.902	1.847	0.000
H10	1.149	-1.704	0.000
H11	2.050	-0.143	0.000
H12	-2.050	-0.143	0.000
H13	-1.149	-1.704	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5495	1.5495	1.5495	1.8732	1.0871	2.9603	2.2587	2.2587	2.2587	2.2587	2.2587	2.2587
C2	1.5495		2.1381	2.1381	1.5495	2.3705	2.3705	1.0901	1.0901	3.1554	2.4700	2.4700	3.1554
C3	1.5495	2.1381		2.1381	1.5495	2.3705	2.3705	2.4700	3.1554	1.0901	1.0901	3.1554	2.4700
C4	1.5495	2.1381	2.1381		1.5495	2.3705	2.3705	3.1554	2.4700	2.4700	3.1554	1.0901	1.0901
C5	1.8732	1.5495	1.5495	1.5495		2.9603	1.0871	2.2587	2.2587	2.2587	2.2587	2.2587	2.2587
H6	1.0871	2.3705	2.3705	2.3705	2.9603		4.0474	2.8845	2.8845	2.8845	2.8845	2.8845	2.8845
H7	2.9603	2.3705	2.3705	2.3705	1.0871	4.0474		2.8845	2.8845	2.8845	2.8845	2.8845	2.8845
H8	2.2587	1.0901	2.4700	3.1554	2.2587	2.8845	2.8845		1.8034	3.5601	2.2975	3.5601	4.1009
H9	2.2587	1.0901	3.1554	2.4700	2.2587	2.8845	2.8845	1.8034		4.1009	3.5601	2.2975	3.5601
H10	2.2587	3.1554	1.0901	2.4700	2.2587	2.8845	2.8845	3.5601	4.1009		1.8034	3.5601	2.2975
H11	2.2587	2.4700	1.0901	3.1554	2.2587	2.8845	2.8845	2.2975	3.5601	1.8034		4.1009	3.5601
H12	2.2587	2.4700	3.1554	1.0901	2.2587	2.8845	2.8845	3.5601	2.2975	3.5601	4.1009		1.8034
H13	2.2587	3.1554	2.4700	1.0901	2.2587	2.8845	2.8845	4.1009	3.5601	2.2975	3.5601	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.376	C1	C2	H8	116.596
C1	C2	H9	116.596	C1	C3	C5	74.376
C1	C3	H10	116.596	C1	C3	H11	116.596
C1	C4	C5	74.376	C1	C4	H12	116.596
C1	C4	H13	116.596	C2	C1	C3	87.249
C2	C1	C4	87.249	C2	C1	H6	127.188
C2	C5	C3	87.249	C2	C5	C4	87.249
C2	C5	H7	127.188	C3	C1	C4	87.249
C3	C1	H6	127.188	C3	C5	C4	87.249
C3	C5	H7	127.188	C4	C1	H6	127.188
C4	C5	H7	127.188	C5	C2	H8	116.596
C5	C2	H9	116.596	C5	C3	H10	116.596
C5	C3	H11	116.596	C5	C4	H12	116.596
C5	C4	H13	116.596	H8	C2	H9	111.616
H10	C3	H11	111.616	H12	C4	H13	111.616

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.051
2	C	-0.165
3	C	-0.165
4	C	-0.165
5	C	-0.051
6	H	0.070
7	H	0.070
8	H	0.076
9	H	0.076
10	H	0.076
11	H	0.076
12	H	0.076
13	H	0.076

<r²>	91.376
(<r²>)^1/2	9.559

All results from a given calculation for C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)